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Journal of Chemical Theory and Computation|July 22, 2017
Automated Construction of Molecular Active Spaces from Atomic Valence OrbitalsElvira R Sayfutyarova, Qiming Sun, Garnet Kin-Lic Chan, et al.Science (New York, N.Y.)|September 8, 2022
Systematic electronic structure in the cuprate parent state from quantum many-body simulationsZhi-Hao Cui, Huanchen Zhai, Xing Zhang, et al.Journal of Chemical Theory and Computation|January 21, 2022
Matrix Product States with Large SitesHenrik R Larsson, Huanchen Zhai, Klaas Gunst, et al.The Journal of Chemical Physics|August 3, 2021
Conservation laws in coupled cluster dynamics at finite temperatureRuojing Peng, Alec F White, Huanchen Zhai, et al.The Journal of Chemical Physics|September 3, 2016
From plane waves to local Gaussians for the simulation of correlated periodic systemsGeorge H Booth, Theodoros Tsatsoulis, Garnet Kin-Lic Chan, et al.The Journal of Chemical Physics|October 9, 2007
The radical character of the acenes: a density matrix renormalization group studyJohannes Hachmann, Jonathan J Dorando, Michael Avilés, et al.The Journal of Chemical Physics|July 3, 2017
Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenesAlexander Yu Sokolov, Sheng Guo, Enrico Ronca, et al.Nature Computational Science|January 4, 2024
Quantum harmonic free energies for biomolecules and nanomaterialsAlec F White, Chenghan Li, Xing Zhang, et al.Journal of the American Chemical Society|August 24, 2022
The Chromium Dimer: Closing a Chapter of Quantum ChemistryHenrik R Larsson, Huanchen Zhai, C J Umrigar, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 29, 2011
A theoretical study of the 3d-M(smif)2 complexes: structure, magnetism, and oxidation statesJohannes Hachmann, Brenda A Frazier, Peter T Wolczanski, et al.Pageof 14